TY - JOUR

T1 - A model for the structure of liquid Li4Pb

AU - Copestake, A. P.

AU - Ruppersberg, H.

AU - Schirmacher, W.

AU - Evans, Robert

PY - 1983

Y1 - 1983

N2 - The authors present the results of calculations of the partial structure factors and radial distribution functions of liquid Li4Pb at different temperatures. Assuming that this alloy is partially ionic, they have modelled the interionic forces by pairwise potentials that are strongly repulsive at small separations r and electronically screened Coulombic at large r. This model was motivated by the fact that an r-dependent ordering potential, which exhibits approximately screened Coulombic decay for larger r, can be extracted from the neutron diffraction data for SCC(q) in Li 4Pb. The calculations, which are based on the mean-spherical and the hyper-netted-chain approximations, show that the wavenumber dependence of the measured concentration structure factor SCC(q) can be reasonably well accounted for by the model with effective electron charges of about 0.5 and 4-2.0 at the Li and Pb sites, respectively, and an inverse screening length of 1.1 AA-1. These parameters are consistent with values obtained from the ordering potential extracted from experiment. In order to explain the observed temperature dependence of SCC(A) it is necessary to assume that the charge transfer between species decreases with increasing temperature.

AB - The authors present the results of calculations of the partial structure factors and radial distribution functions of liquid Li4Pb at different temperatures. Assuming that this alloy is partially ionic, they have modelled the interionic forces by pairwise potentials that are strongly repulsive at small separations r and electronically screened Coulombic at large r. This model was motivated by the fact that an r-dependent ordering potential, which exhibits approximately screened Coulombic decay for larger r, can be extracted from the neutron diffraction data for SCC(q) in Li 4Pb. The calculations, which are based on the mean-spherical and the hyper-netted-chain approximations, show that the wavenumber dependence of the measured concentration structure factor SCC(q) can be reasonably well accounted for by the model with effective electron charges of about 0.5 and 4-2.0 at the Li and Pb sites, respectively, and an inverse screening length of 1.1 AA-1. These parameters are consistent with values obtained from the ordering potential extracted from experiment. In order to explain the observed temperature dependence of SCC(A) it is necessary to assume that the charge transfer between species decreases with increasing temperature.

UR - http://www.scopus.com/inward/record.url?scp=36149041846&partnerID=8YFLogxK

U2 - 10.1088/0305-4608/13/10/011

DO - 10.1088/0305-4608/13/10/011

M3 - Article (Academic Journal)

AN - SCOPUS:36149041846

VL - 13

SP - 1993

EP - 2010

JO - Journal of Physics F: Metal Physics

JF - Journal of Physics F: Metal Physics

SN - 0305-4608

IS - 10

M1 - 011

ER -